ChemSpider 2D Image | MFCD00016354 | C15H12O2

MFCD00016354

  • Molecular FormulaC15H12O2
  • Average mass224.255 Da
  • Monoisotopic mass224.083725 Da
  • ChemSpider ID124516

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

25017-68-9 [RN]
9-Fluorenyl Acetate
9H-Fluoren-9-ol, acetate [ACD/Index Name]
9H-Fluoren-9-yl acetate [ACD/IUPAC Name]
9H-Fluoren-9-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 9H-fluorén-9-yle [French] [ACD/IUPAC Name]
Fluoren-9-ol, acetate
MFCD00016354
3-((dimethylamino)methyl)aniline
9 - Fluorenyl acetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 353.1±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 161.0±12.4 °C
Index of Refraction: 1.626
Molar Refractivity: 65.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 376.88
ACD/KOC (pH 5.5): 2430.26
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 376.88
ACD/KOC (pH 7.4): 2430.26
Polar Surface Area: 26 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 183.9±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000168 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.704
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0144 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.126E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -4.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8150
   Biowin2 (Non-Linear Model)     :   0.9802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8438  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7531  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4451
   Biowin6 (MITI Non-Linear Model):   0.4355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1980
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0224 Pa (0.000168 mm Hg)
  Log Koa (Koawin est  ): 8.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000134 
       Octanol/air (Koa) model:  7.93E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00481 
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.0063 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1812 E-12 cm3/molecule-sec
      Half-Life =     1.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00771 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5156
      Log Koc:  3.712 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.846E-001  L/mol-sec
  Kb Half-Life at pH 8:      20.858  days   
  Kb Half-Life at pH 7:     208.585  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.161 (BCF = 144.8)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2204  hours   (91.85 days)
    Half-Life from Model Lake : 2.417E+004  hours   (1007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.10  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.43            25.2         1000       
   Water     22.3            360          1000       
   Soil      74.7            720          1000       
   Sediment  1.56            3.24e+003    0          
     Persistence Time: 524 hr




                    

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